methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C17H15Cl2N3O5 — CID 100818292

About methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 100818292) has the molecular formula C17H15Cl2N3O5 and a molecular weight of 412.23 g/mol. Its IUPAC name is methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 100818292
• Molecular Formula: C17H15Cl2N3O5
• Molecular Weight: 412.23 g/mol
• Exact Mass: 411.04
• IUPAC Name: methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• SMILES: COC(=O)C1=NN(CCC(C)=O)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12
• InChI: InChI=1S/C17H15Cl2N3O5/c1-8(23)3-4-21-14-12(13(20-21)17(26)27-2)15(24)22(16(14)25)11-6-9(18)5-10(19)7-11/h5-7,12,14H,3-4H2,1-2H3/t12-,14-/m0/s1
• InChIKey: MXRDKEWHRRJPBO-JSGCOSHPSA-N
• XLogP: 1.68
• TPSA: 96.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.23
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 100818292) is methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

What is the SMILES notation for methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The canonical SMILES for methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN(CCC(C)=O)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12.

What is the InChIKey of methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The InChIKey is MXRDKEWHRRJPBO-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H15Cl2N3O5/c1-8(23)3-4-21-14-12(13(20-21)17(26)27-2)15(24)22(16(14)25)11-6-9(18)5-10(19)7-11/h5-7,12,14H,3-4H2,1-2H3/t12-,14-/m0/s1.

What are the key properties of methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 412.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,6aS)-5-(3,5-dichlorophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 100818292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).